3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 661182
• 分子式: C11H17N7O
• 平均质量: 263.29898
• 单一同位素质量: 263.1494582
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1nccn1CC
• InChI: InChI=1S/C11H17N7O/c1-3-17-6-5-12-9(17)7-13-11(19)15-10-14-8-18(4-2)16-10/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16,19)
• InChIKey: VRYQNCLYIHTBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-[(1-ethylimidazol-2-yl)methyl]urea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.671154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3993008
• LogD (pH = 7.4): 0.12081065
• Log P: 0.13767467
• 摩尔折射率: 83.8062 cm^3
• 极化性: 25.965416 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.46
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5